SIMILAR PATTERNS OF AMINO ACIDS FOR 3W2T_B_LF7B801_1

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1bhy P64K

(Neisseria
meningitidis) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 GLU A 152
VAL A 164
TYR A 251
TYR A 154
VAL A 160
 FAD  A 600 (-2.5A)
None
FAD  A 600 (-4.5A)
FAD  A 600 (-3.7A)
FAD  A 600 (-3.4A)
 1.29A 3w2tB-1bhyA:
undetectable		 3w2tB-1bhyA:
20.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1f0i PHOSPHOLIPASE D

(Streptomyces
sp. PMF) 		PF13091
(PLDc_2) 		5 GLU A 322
GLU A 323
SER A 167
VAL A 275
TYR A 316
 None
 1.37A 3w2tB-1f0iA:
undetectable		 3w2tB-1f0iA:
22.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1gzj EGI

(Thermoascus
aurantiacus) 		PF00150
(Cellulase) 		5 ARG A  49
GLU A 166
TYR A 200
ASN A 132
HIS A  93
 None
 1.46A 3w2tB-1gzjA:
undetectable		 3w2tB-1gzjA:
17.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1jny ELONGATION FACTOR
1-ALPHA

(Sulfolobus
solfataricus) 		PF00009
(GTP_EFTU)
PF03143
(GTP_EFTU_D3)
PF03144
(GTP_EFTU_D2) 		5 TYR A 218
VAL A 151
TYR A 166
TYR A 210
VAL A 170
 None
 1.39A 3w2tB-1jnyA:
2.1		 3w2tB-1jnyA:
19.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1lns X-PROLYL DIPEPTIDYL
AMINOPEPTIDASE

(Lactococcus
lactis) 		PF02129
(Peptidase_S15)
PF08530
(PepX_C)
PF09168
(PepX_N) 		7 GLU A 396
SER A 348
TYR A 349
TYR A 380
ASN A 470
VAL A 471
HIS A 498
 None
 0.69A 3w2tB-1lnsA:
7.6		 3w2tB-1lnsA:
21.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1lns X-PROLYL DIPEPTIDYL
AMINOPEPTIDASE

(Lactococcus
lactis) 		PF02129
(Peptidase_S15)
PF08530
(PepX_C)
PF09168
(PepX_N) 		7 TYR A 210
SER A 348
TYR A 349
TYR A 380
ASN A 470
VAL A 471
HIS A 498
 None
 0.63A 3w2tB-1lnsA:
7.6		 3w2tB-1lnsA:
21.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1qdl PROTEIN
(ANTHRANILATE
SYNTHASE
(TRPE-SUBUNIT))

(Sulfolobus
solfataricus) 		PF00425
(Chorismate_bind)
PF04715
(Anth_synt_I_N) 		5 SER A 309
TYR A 238
VAL A 311
VAL A 274
HIS A 270
 None
 1.39A 3w2tB-1qdlA:
undetectable		 3w2tB-1qdlA:
19.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1t3q QUINOLINE
2-OXIDOREDUCTASE
LARGE SUBUNIT

(Pseudomonas
putida) 		PF01315
(Ald_Xan_dh_C)
PF02738
(Ald_Xan_dh_C2) 		5 ARG B  49
GLU B 287
GLU B 283
VAL B 268
VAL B  45
 None
 1.40A 3w2tB-1t3qB:
undetectable		 3w2tB-1t3qB:
21.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1yb0 PROPHAGE LAMBDABA02,
N-ACETYLMURAMOYL-L-A
LANINE AMIDASE,
FAMILY 2

(Bacillus
anthracis) 		PF01510
(Amidase_2) 		5 GLU A 105
TYR A 101
TYR A 102
ASN A  30
HIS A 139
 None
 1.12A 3w2tB-1yb0A:
undetectable		 3w2tB-1yb0A:
12.63
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1z68 FIBROBLAST
ACTIVATION PROTEIN,
ALPHA SUBUNIT

(Homo sapiens) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		12 ARG A 123
GLU A 203
GLU A 204
TYR A 541
SER A 624
TYR A 625
VAL A 650
TYR A 656
TYR A 660
ASN A 704
VAL A 705
HIS A 734
 None
 0.49A 3w2tB-1z68A:
48.7		 3w2tB-1z68A:
53.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1z68 FIBROBLAST
ACTIVATION PROTEIN,
ALPHA SUBUNIT

(Homo sapiens) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		5 TYR A 628
TYR A 656
ASN A 704
VAL A 705
HIS A 734
 None
 1.05A 3w2tB-1z68A:
48.7		 3w2tB-1z68A:
53.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2buc DIPEPTIDYL PEPTIDASE
IV

(Sus scrofa) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		12 ARG A 125
GLU A 205
GLU A 206
TYR A 547
SER A 630
TYR A 631
VAL A 656
TYR A 662
TYR A 666
ASN A 710
VAL A 711
HIS A 740
 SO4  A1769 ( 3.1A)
008  A1767 (-3.9A)
008  A1767 (-2.5A)
SO4  A1769 ( 4.5A)
SO4  A1769 ( 3.0A)
None
None
008  A1767 (-4.4A)
008  A1767 (-3.8A)
008  A1767 (-3.0A)
None
SO4  A1769 ( 4.1A)
 0.50A 3w2tB-2bucA:
55.7		 3w2tB-2bucA:
88.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2buc DIPEPTIDYL PEPTIDASE
IV

(Sus scrofa) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		6 GLU A 205
TYR A 547
SER A 630
VAL A 656
TYR A 662
VAL A 711
 008  A1767 (-3.9A)
SO4  A1769 ( 4.5A)
SO4  A1769 ( 3.0A)
None
008  A1767 (-4.4A)
None
 1.23A 3w2tB-2bucA:
55.7		 3w2tB-2bucA:
88.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2buc DIPEPTIDYL PEPTIDASE
IV

(Sus scrofa) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		5 TYR A 634
TYR A 662
ASN A 710
VAL A 711
HIS A 740
 None
008  A1767 (-4.4A)
008  A1767 (-3.0A)
None
SO4  A1769 ( 4.1A)
 1.03A 3w2tB-2bucA:
55.7		 3w2tB-2bucA:
88.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2d5l DIPEPTIDYL
AMINOPEPTIDASE IV,
PUTATIVE

(Porphyromonas
gingivalis) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		5 GLU A 636
SER A 603
TYR A 604
TYR A 639
HIS A 710
 None
 1.04A 3w2tB-2d5lA:
33.3		 3w2tB-2d5lA:
26.66
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2d5l DIPEPTIDYL
AMINOPEPTIDASE IV,
PUTATIVE

(Porphyromonas
gingivalis) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		8 TYR A 518
SER A 603
TYR A 604
VAL A 629
TYR A 635
TYR A 639
VAL A 681
HIS A 710
 None
 0.38A 3w2tB-2d5lA:
33.3		 3w2tB-2d5lA:
26.66
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ecf DIPEPTIDYL PEPTIDASE
IV

(Stenotrophomonas
maltophilia) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		7 GLU A 207
TYR A 524
SER A 610
VAL A 636
TYR A 642
TYR A 646
VAL A 688
 None
 0.70A 3w2tB-2ecfA:
34.2		 3w2tB-2ecfA:
28.99
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ecf DIPEPTIDYL PEPTIDASE
IV

(Stenotrophomonas
maltophilia) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		8 TYR A 524
SER A 610
VAL A 636
TYR A 642
TYR A 646
ASN A 687
VAL A 688
HIS A 717
 None
 0.50A 3w2tB-2ecfA:
34.2		 3w2tB-2ecfA:
28.99
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2g5t DIPEPTIDYL PEPTIDASE
4

(Homo sapiens) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		12 ARG A 125
GLU A 205
GLU A 206
TYR A 547
SER A 630
TYR A 631
VAL A 656
TYR A 662
TYR A 666
ASN A 710
VAL A 711
HIS A 740
 ACF  A 800 (-3.4A)
ACF  A 800 (-3.6A)
ACF  A 800 (-3.2A)
ACF  A 800 (-4.5A)
ACF  A 800 (-1.3A)
None
None
ACF  A 800 (-4.1A)
ACF  A 800 (-3.3A)
ACF  A 800 (-3.3A)
None
None
 0.21A 3w2tB-2g5tA:
58.1		 3w2tB-2g5tA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2g5t DIPEPTIDYL PEPTIDASE
4

(Homo sapiens) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		6 SER A 630
TYR A 634
TYR A 662
ASN A 710
VAL A 711
HIS A 740
 ACF  A 800 (-1.3A)
None
ACF  A 800 (-4.1A)
ACF  A 800 (-3.3A)
None
None
 1.28A 3w2tB-2g5tA:
58.1		 3w2tB-2g5tA:
100.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2iuy GLYCOSYLTRANSFERASE

(Streptomyces
viridochromogenes) 		PF00534
(Glycos_transf_1) 		5 SER A 269
VAL A 273
TYR A 162
ASN A  48
VAL A 157
 None
 1.09A 3w2tB-2iuyA:
undetectable		 3w2tB-2iuyA:
18.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2jfe CYTOSOLIC
BETA-GLUCOSIDASE

(Homo sapiens) 		PF00232
(Glyco_hydro_1) 		5 ARG X  75
TYR X 309
VAL X 168
ASN X 164
HIS X 120
 None
 1.50A 3w2tB-2jfeX:
undetectable		 3w2tB-2jfeX:
20.11
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2oae DIPEPTIDYL PEPTIDASE
4

(Rattus
norvegicus) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		12 ARG A 123
GLU A 203
GLU A 204
TYR A 548
SER A 631
TYR A 632
VAL A 657
TYR A 663
TYR A 667
ASN A 711
VAL A 712
HIS A 741
 SO4  A 801 ( 3.1A)
AIL  A 901 (-3.8A)
AIL  A 901 (-2.9A)
SO4  A 801 (-4.3A)
AIL  A 901 ( 2.8A)
None
None
AIL  A 901 (-4.3A)
AIL  A 901 (-3.8A)
AIL  A 901 (-3.1A)
AIL  A 901 (-4.9A)
SO4  A 801 (-4.1A)
 0.42A 3w2tB-2oaeA:
52.2		 3w2tB-2oaeA:
84.52
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2oae DIPEPTIDYL PEPTIDASE
4

(Rattus
norvegicus) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		6 GLU A 204
TYR A 548
SER A 631
VAL A 657
TYR A 663
VAL A 712
 AIL  A 901 (-2.9A)
SO4  A 801 (-4.3A)
AIL  A 901 ( 2.8A)
None
AIL  A 901 (-4.3A)
AIL  A 901 (-4.9A)
 1.17A 3w2tB-2oaeA:
52.2		 3w2tB-2oaeA:
84.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2xe4 OLIGOPEPTIDASE B

(Leishmania
major) 		PF00326
(Peptidase_S9)
PF02897
(Peptidase_S9_N) 		5 GLU A 621
TYR A 496
SER A 577
VAL A 665
HIS A 697
 None
PO4  A1793 (-3.1A)
PO4  A1791 ( 3.4A)
None
PO4  A1791 ( 3.6A)
 0.97A 3w2tB-2xe4A:
25.4		 3w2tB-2xe4A:
21.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2xk9 CHECKPOINT KINASE 2

(Homo sapiens) 		PF00069
(Pkinase) 		5 GLU A 219
VAL A 246
TYR A 220
ASN A 290
VAL A 300
 None
 1.21A 3w2tB-2xk9A:
3.0		 3w2tB-2xk9A:
17.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2yxx DIAMINOPIMELATE
DECARBOXYLASE

(Thermotoga
maritima) 		PF00278
(Orn_DAP_Arg_deC)
PF02784
(Orn_Arg_deC_N) 		5 GLU A 359
TYR A  18
TYR A  16
ASN A  48
VAL A 252
 None
 1.42A 3w2tB-2yxxA:
undetectable		 3w2tB-2yxxA:
20.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ze4 PHOSPHOLIPASE D

(Streptomyces
antibioticus) 		PF13091
(PLDc_2) 		5 GLU A 317
GLU A 318
SER A 165
VAL A 274
TYR A 311
 None
 1.35A 3w2tB-2ze4A:
undetectable		 3w2tB-2ze4A:
20.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ddu PROLYL ENDOPEPTIDASE

(Homo sapiens) 		PF00326
(Peptidase_S9)
PF02897
(Peptidase_S9_N) 		5 TYR A 473
SER A 554
VAL A 580
VAL A 644
HIS A 680
 ACT  A 801 (-4.5A)
ACT  A 801 ( 2.6A)
None
None
ACT  A 801 (-3.8A)
 0.25A 3w2tB-3dduA:
26.2		 3w2tB-3dduA:
22.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3fsg ALPHA/BETA
SUPERFAMILY
HYDROLASE

(Oenococcus oeni) 		PF12697
(Abhydrolase_6) 		5 SER A  94
TYR A  95
VAL A 120
VAL A 219
HIS A 244
 SO4  A 406 (-3.6A)
None
SO4  A 406 (-4.7A)
None
None
 0.78A 3w2tB-3fsgA:
11.5		 3w2tB-3fsgA:
16.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3i6u SERINE/THREONINE-PRO
TEIN KINASE CHK2

(Homo sapiens) 		PF00069
(Pkinase)
PF00498
(FHA) 		5 GLU A 219
VAL A 246
TYR A 220
ASN A 290
VAL A 300
 None
 1.22A 3w2tB-3i6uA:
3.3		 3w2tB-3i6uA:
21.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3imf SHORT CHAIN
DEHYDROGENASE

(Bacillus
anthracis) 		PF13561
(adh_short_C2) 		5 TYR A 142
SER A 153
VAL A 111
VAL A 107
HIS A 152
 None
 1.28A 3w2tB-3imfA:
4.1		 3w2tB-3imfA:
14.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ju5 ARGININE KINASE

(Apostichopus
japonicus) 		PF00217
(ATP-gua_Ptrans)
PF02807
(ATP-gua_PtransN) 		5 ARG A 245
GLU A 241
SER A 229
VAL A 121
VAL A 239
 None
 1.26A 3w2tB-3ju5A:
undetectable		 3w2tB-3ju5A:
18.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3muo PROLYL ENDOPEPTIDASE

(Aeromonas
caviae) 		PF00326
(Peptidase_S9)
PF02897
(Peptidase_S9_N) 		5 TYR A 458
SER A 538
VAL A 564
VAL A 625
HIS A 657
 ZPR  A 701 (-4.4A)
ZPR  A 701 (-1.2A)
None
ZPR  A 701 (-4.9A)
ZPR  A 702 (-4.0A)
 0.21A 3w2tB-3muoA:
25.7		 3w2tB-3muoA:
21.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ndy ENDOGLUCANASE D

(Clostridium
cellulovorans) 		PF00150
(Cellulase) 		5 ARG A  63
GLU A 148
TYR A 229
ASN A 151
HIS A 107
 None
None
BTB  A   1 (-4.1A)
BTB  A   1 ( 4.6A)
BTB  A   1 (-4.1A)
 1.47A 3w2tB-3ndyA:
undetectable		 3w2tB-3ndyA:
18.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4m1r CELLULASE 5

(soil metagenome) 		PF00150
(Cellulase) 		5 ARG A  57
GLU A 128
TYR A 194
ASN A 131
HIS A  97
 None
None
None
TRS  A 301 (-3.3A)
TRS  A 301 (-3.9A)
 1.48A 3w2tB-4m1rA:
undetectable		 3w2tB-4m1rA:
17.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4q1v PUTATIVE DIPEPTIDYL
AMINOPEPTIDASE IV

(Bacteroides
ovatus) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		6 TYR A 518
SER A 603
VAL A 629
TYR A 635
TYR A 639
HIS A 710
 PEG  A 801 ( 4.0A)
None
None
None
None
None
 0.39A 3w2tB-4q1vA:
35.4		 3w2tB-4q1vA:
27.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4tvv TYROSINE PHOSPHATASE
II SUPERFAMILY
PROTEIN

(Legionella
pneumophila) 		PF14566
(PTPlike_phytase) 		5 TYR A 115
VAL A 188
TYR A 195
VAL A 105
HIS A 230
 None
 1.38A 3w2tB-4tvvA:
undetectable		 3w2tB-4tvvA:
18.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4wjl INACTIVE DIPEPTIDYL
PEPTIDASE 10

(Homo sapiens) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		5 GLU A 233
TYR A 652
TYR A 683
VAL A 730
HIS A 759
 None
 0.66A 3w2tB-4wjlA:
41.1		 3w2tB-4wjlA:
36.60
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4wjl INACTIVE DIPEPTIDYL
PEPTIDASE 10

(Homo sapiens) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		5 GLU A 234
TYR A 652
TYR A 683
VAL A 730
HIS A 759
 None
 0.50A 3w2tB-4wjlA:
41.1		 3w2tB-4wjlA:
36.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4xzb CELA

(Geobacillus sp.
70PC53) 		PF00150
(Cellulase) 		5 ARG A  62
GLU A 138
TYR A 205
ASN A 141
HIS A 104
 None
 1.41A 3w2tB-4xzbA:
undetectable		 3w2tB-4xzbA:
19.46
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4y7d ALPHA/BETA HYDROLASE
FOLD PROTEIN

(Nakamurella
multipartita) 		PF00561
(Abhydrolase_1) 		5 SER A 104
VAL A 130
TYR A 134
VAL A 250
HIS A 275
 None
 0.62A 3w2tB-4y7dA:
8.0		 3w2tB-4y7dA:
16.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5c0s HEMAGGLUTININ,
ENVELOPE
GLYCOPROTEIN,
FIBRITIN FUSION
PROTEIN

(Escherichia
virus T4;
Human
immunodeficiency
virus 1;
Influenza A
virus) 		PF00509
(Hemagglutinin)
PF07921
(Fibritin_C) 		5 SER A 248
TYR A 244
TYR A 241
TYR A 239
ASN A 210
 None
 1.48A 3w2tB-5c0sA:
undetectable		 3w2tB-5c0sA:
18.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5cjs DESIGNED INFLUENZA
HEMAGGLUTININ STEM
#4454, HA2

(synthetic
construct) 		PF00509
(Hemagglutinin) 		5 SER D 166
TYR D 162
TYR D 159
TYR D 157
ASN D 128
 None
 1.46A 3w2tB-5cjsD:
undetectable		 3w2tB-5cjsD:
13.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ecu CELLULASE

(Caldicellulosiruptor
saccharolyticus) 		PF00150
(Cellulase)
PF03424
(CBM_17_28) 		5 ARG A 110
GLU A 184
TYR A 257
ASN A 187
HIS A 149
 None
None
EDO  A 614 (-4.1A)
CA  A 643 ( 4.8A)
None
 1.41A 3w2tB-5ecuA:
undetectable		 3w2tB-5ecuA:
22.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5f06 GLUTATHIONE
S-TRANSFERASE FAMILY
PROTEIN

(Populus
trichocarpa) 		PF00043
(GST_C)
PF02798
(GST_N) 		5 ARG A  68
GLU A 104
TYR A 176
VAL A 116
ASN A 109
 GSH  A 301 (-4.0A)
None
None
None
None
 1.42A 3w2tB-5f06A:
undetectable		 3w2tB-5f06A:
13.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5fip GH5 CELLULASE

(unidentified) 		PF00150
(Cellulase)
PF03424
(CBM_17_28) 		5 ARG A 114
GLU A 188
TYR A 261
ASN A 191
HIS A 153
 None
 1.43A 3w2tB-5fipA:
undetectable		 3w2tB-5fipA:
18.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5gnx BETA-GLUCOSIDASE

(metagenome) 		PF00232
(Glyco_hydro_1) 		5 ARG A  82
TYR A 298
VAL A 174
ASN A 170
HIS A 126
 None
BGC  A 502 (-4.4A)
None
BGC  A 502 (-3.3A)
BGC  A 502 (-4.0A)
 1.48A 3w2tB-5gnxA:
undetectable		 3w2tB-5gnxA:
21.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5gvv GLYCOSYL TRANSFERASE
FAMILY 8

(Streptococcus
pneumoniae) 		PF01501
(Glyco_transf_8) 		5 TYR A 309
VAL A 340
TYR A 346
ASN A 282
VAL A 281
 None
 1.13A 3w2tB-5gvvA:
undetectable		 3w2tB-5gvvA:
20.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5h4r BETA-1,3-1,4-GLUCANA
SE

(Caldicellulosiruptor
sp. F32) 		PF00150
(Cellulase) 		5 ARG A  98
GLU A 184
TYR A 274
ASN A 187
HIS A 141
 None
None
CTT  A 401 ( 3.6A)
CTT  A 401 (-2.7A)
CTT  A 401 (-3.9A)
 1.49A 3w2tB-5h4rA:
undetectable		 3w2tB-5h4rA:
20.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5i2u CELLULASE

(soil metagenome) 		PF00150
(Cellulase) 		5 ARG A  69
GLU A 139
TYR A 204
ASN A 142
HIS A 110
 None
None
GOL  A 402 ( 4.9A)
GOL  A 402 (-3.5A)
GOL  A 402 (-4.2A)
 1.41A 3w2tB-5i2uA:
undetectable		 3w2tB-5i2uA:
18.63
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5i77 ENDO-BETA-1,
4-GLUCANASE

(Aspergillus
niger) 		PF00150
(Cellulase) 		5 ARG A  76
GLU A 193
TYR A 227
ASN A 159
HIS A 120
 None
None
PEG  A 403 ( 4.6A)
None
None
 1.43A 3w2tB-5i77A:
undetectable		 3w2tB-5i77A:
18.99
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5idi 1,4-BETA-D-GLUCAN
GLUCOHYDROLASE

(Thermotoga
neapolitana) 		PF00232
(Glyco_hydro_1) 		5 ARG A  75
TYR A 293
VAL A 167
ASN A 163
HIS A 119
 None
ACT  A 501 ( 4.8A)
None
None
None
 1.49A 3w2tB-5idiA:
undetectable		 3w2tB-5idiA:
20.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ihs ENDOGLUCANASE,
GLYCOSIDE HYDROLASE
FAMILY 5 PROTEIN

(Cytophaga
hutchinsonii) 		PF00150
(Cellulase) 		5 ARG A  84
GLU A 155
TYR A 221
ASN A 158
HIS A 124
 None
 1.44A 3w2tB-5ihsA:
undetectable		 3w2tB-5ihsA:
17.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5olj DIPEPTIDYL PEPTIDASE
IV

(Porphyromonas
gingivalis) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		12 ARG A 115
GLU A 195
GLU A 196
TYR A 511
SER A 593
TYR A 594
VAL A 619
TYR A 625
TYR A 629
ASN A 670
VAL A 671
HIS A 700
 GOL  A 801 ( 4.4A)
GOL  A 801 ( 4.6A)
None
GOL  A 801 (-4.4A)
GOL  A 801 (-2.5A)
None
None
GOL  A 801 (-4.5A)
GOL  A 801 ( 4.1A)
GOL  A 801 ( 3.6A)
None
None
 0.38A 3w2tB-5oljA:
39.9		 3w2tB-5oljA:
32.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5olj DIPEPTIDYL PEPTIDASE
IV

(Porphyromonas
gingivalis) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		5 GLU A 196
TYR A 511
SER A 593
VAL A 619
VAL A 671
 None
GOL  A 801 (-4.4A)
GOL  A 801 (-2.5A)
None
None
 1.01A 3w2tB-5oljA:
39.9		 3w2tB-5oljA:
32.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5olj DIPEPTIDYL PEPTIDASE
IV

(Porphyromonas
gingivalis) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		6 SER A 593
TYR A 597
TYR A 625
ASN A 670
VAL A 671
HIS A 700
 GOL  A 801 (-2.5A)
None
GOL  A 801 (-4.5A)
GOL  A 801 ( 3.6A)
None
None
 1.20A 3w2tB-5oljA:
39.9		 3w2tB-5oljA:
32.01
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5u25 DIHYDROLIPOAMIDE
DEHYDROGENASE (E3
COMPONENT OF
PYRUVATE AND
2-OXOGLUTARATE
DEHYDROGENASE
COMPLEXES)

(Neisseria
gonorrhoeae) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 GLU A 147
VAL A 159
TYR A 246
TYR A 149
VAL A 155
 FAD  A 601 (-2.8A)
None
FAD  A 601 (-4.9A)
FAD  A 601 (-4.1A)
FAD  A 601 (-3.8A)
 1.29A 3w2tB-5u25A:
undetectable		 3w2tB-5u25A:
20.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5um6 UBIQUITIN-ACTIVATING
ENZYME E1 1

(Schizosaccharomyces
pombe) 		PF00899
(ThiF)
PF09358
(E1_UFD)
PF10585
(UBA_e1_thiolCys)
PF16190
(E1_FCCH)
PF16191
(E1_4HB) 		5 GLU A 558
TYR A 544
VAL A 513
ASN A 534
VAL A 433
 None
 1.49A 3w2tB-5um6A:
undetectable		 3w2tB-5um6A:
21.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5vbb RNA PSEUDOURIDYLATE
SYNTHASE
DOMAIN-CONTAINING
PROTEIN 1

(Homo sapiens) 		PF00849
(PseudoU_synth_2) 		5 GLU A 109
SER A 162
VAL A 164
VAL A 150
HIS A 153
 None
 1.30A 3w2tB-5vbbA:
undetectable		 3w2tB-5vbbA:
18.09
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5wh8 PUTATIVE
CARBOHYDRATE-ACTIVE
ENZYME

(uncultured
organism) 		no annotation 5 ARG A 111
GLU A 192
TYR A 258
ASN A 195
HIS A 156
 None
None
EDO  A 411 (-4.0A)
None
None
 1.47A 3w2tB-5wh8A:
undetectable		 3w2tB-5wh8A:
7.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5xxu RIBOSOMAL PROTEIN
ES10
RIBOSOMAL PROTEIN
US3

(Toxoplasma
gondii) 		PF00189
(Ribosomal_S3_C)
PF03501
(S10_plectin)
PF07650
(KH_2) 		5 ARG D  67
GLU D  70
TYR K  74
VAL K  30
VAL D  74
 None
 1.45A 3w2tB-5xxuD:
undetectable		 3w2tB-5xxuD:
15.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5yp3 DIPEPTIDYL
AMINOPEPTIDASE 4

(Pseudoxanthomonas
mexicana) 		no annotation 10 ARG A 106
GLU A 208
GLU A 209
TYR A 527
SER A 613
VAL A 639
TYR A 645
TYR A 649
ASN A 691
VAL A 692
 ILE  A 801 (-4.2A)
ILE  A 801 (-3.4A)
ILE  A 801 (-2.7A)
PRO  A 802 (-4.7A)
PRO  A 802 (-1.3A)
None
PRO  A 802 (-4.0A)
PRO  A 802 (-3.8A)
ILE  A 801 (-3.1A)
None
 0.79A 3w2tB-5yp3A:
34.6		 3w2tB-5yp3A:
8.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5yp3 DIPEPTIDYL
AMINOPEPTIDASE 4

(Pseudoxanthomonas
mexicana) 		no annotation 10 GLU A 208
GLU A 209
TYR A 527
SER A 613
VAL A 639
TYR A 645
TYR A 649
ASN A 691
VAL A 692
HIS A 721
 ILE  A 801 (-3.4A)
ILE  A 801 (-2.7A)
PRO  A 802 (-4.7A)
PRO  A 802 (-1.3A)
None
PRO  A 802 (-4.0A)
PRO  A 802 (-3.8A)
ILE  A 801 (-3.1A)
None
ILE  A 801 (-4.5A)
 0.32A 3w2tB-5yp3A:
34.6		 3w2tB-5yp3A:
8.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5yp3 DIPEPTIDYL
AMINOPEPTIDASE 4

(Pseudoxanthomonas
mexicana) 		no annotation 5 GLU A 208
TYR A 527
SER A 613
VAL A 639
TYR A 645
 ILE  A 801 (-3.4A)
PRO  A 802 (-4.7A)
PRO  A 802 (-1.3A)
None
PRO  A 802 (-4.0A)
 1.06A 3w2tB-5yp3A:
34.6		 3w2tB-5yp3A:
8.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5yp3 DIPEPTIDYL
AMINOPEPTIDASE 4

(Pseudoxanthomonas
mexicana) 		no annotation 5 TYR A 617
TYR A 645
ASN A 691
VAL A 692
HIS A 721
 None
PRO  A 802 (-4.0A)
ILE  A 801 (-3.1A)
None
ILE  A 801 (-4.5A)
 1.13A 3w2tB-5yp3A:
34.6		 3w2tB-5yp3A:
8.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6eoj PROTEIN CFT1

(Saccharomyces
cerevisiae) 		no annotation 5 ARG A 827
GLU A  53
TYR A 922
TYR A  40
VAL A  31
 None
 1.33A 3w2tB-6eojA:
5.8		 3w2tB-6eojA:
19.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6eoq DIPEPTIDYL PEPTIDASE
9

(Homo sapiens) 		no annotation 10 GLU A 249
TYR A 644
SER A 730
TYR A 731
VAL A 756
TYR A 762
TYR A 766
ASN A 810
VAL A 811
HIS A 840
 None
 0.54A 3w2tB-6eoqA:
32.9		 3w2tB-6eoqA:
7.20
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6eoq DIPEPTIDYL PEPTIDASE
9

(Homo sapiens) 		no annotation 5 GLU A 249
TYR A 644
SER A 730
TYR A 762
VAL A 811
 None
 1.15A 3w2tB-6eoqA:
32.9		 3w2tB-6eoqA:
7.20
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6eot DIPEPTIDYL PEPTIDASE
8

(Homo sapiens) 		no annotation 12 ARG A 160
GLU A 275
GLU A 276
TYR A 669
SER A 755
TYR A 756
VAL A 781
TYR A 787
TYR A 791
ASN A 835
VAL A 836
HIS A 865
 None
 0.69A 3w2tB-6eotA:
30.2		 3w2tB-6eotA:
8.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6eot DIPEPTIDYL PEPTIDASE
8

(Homo sapiens) 		no annotation 6 GLU A 275
TYR A 669
SER A 755
VAL A 781
TYR A 787
VAL A 836
 None
 1.10A 3w2tB-6eotA:
30.2		 3w2tB-6eotA:
8.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6eot DIPEPTIDYL PEPTIDASE
8

(Homo sapiens) 		no annotation 6 SER A 755
TYR A 759
TYR A 787
ASN A 835
VAL A 836
HIS A 865
 None
 1.19A 3w2tB-6eotA:
30.2		 3w2tB-6eotA:
8.16